methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate

C22H23NO7 — CID 55472164

IUPACmethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H23NO7/c1-27-22(26)17(11-15-5-3-2-4-6-15)23-20(24)13-28-21(25)10-8-16-7-9-18-19(12-16)30-14-29-18/h2-7,9,12,17H,8,10-11,13-14H2,1H3,(H,23,24)
InChIKeyHKQQQZCVGDVKMD-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.79
Rot. Bonds9

About methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate

methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate (PubChem CID 55472164) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate
PubChem CID55472164
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Namemethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H23NO7/c1-27-22(26)17(11-15-5-3-2-4-6-15)23-20(24)13-28-21(25)10-8-16-7-9-18-19(12-16)30-14-29-18/h2-7,9,12,17H,8,10-11,13-14H2,1H3,(H,23,24)
InChIKeyHKQQQZCVGDVKMD-UHFFFAOYSA-N
XLogP1.79
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate
CID 71455738
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 25291511
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55472163
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate
CID 95152788
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(3-phenylpropanoyloxy)acetyl]amino]propanoate
CID 9016419
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705208
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 9016755

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate (CID 55472164) is methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)COC(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate?
The InChIKey is HKQQQZCVGDVKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-27-22(26)17(11-15-5-3-2-4-6-15)23-20(24)13-28-21(25)10-8-16-7-9-18-19(12-16)30-14-29-18/h2-7,9,12,17H,8,10-11,13-14H2,1H3,(H,23,24).
What are the key properties of methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate?
methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate has a molecular weight of 413.43 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 55472164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).